| 1559060-65-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1559060-65-9
• 化学式: C₉H₉ClO₃*C₄₂H₇₀O₃₅
• 分子量: 1335.62
• InChiKey: CSHDMGJBJGRGTI-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.12
• 重原子数：
  90.0
• 可旋转键数：
  10.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  600.58
• 氢给体数：
  22.0
• 氢受体数：
  37.0

反应信息

• 作为产物：
  描述：

  2-甲基-4-氯苯氧乙酸 、 β-环糊精 以 乙醇 、 水 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  Microencapsulation of herbicide MCPA with native β-cyclodextrin and its methyl and hydroxypropyl derivatives: An experimental and theoretical investigation

  摘要：

  When a pesticide is released into the environment, most of it is lost before it reaches its target. An effective way to reduce environmental losses of pesticides is by using controlled release technology. Microencapsulation becomes a promising technique for the production of controlled release agricultural formulations. In this work, the microencapsulation of chlorophenoxy herbicide MCPA with native beta-cyclodextrin and its methyl and hydroxypropyl derivatives was investigated. The phase solubility study showed that both native and beta-CD derivatives increased the water solubility of the herbicide and inclusion complexes are formed in a stoichiometric ratio of 1:1. The stability constants describing the extent of formation of the complexes have been determined by phase solubility studies. H-1 NMR experiments were also accomplished for the prepared solid systems and the data gathered confirm the formation of the inclusion complexes. H-1 NMR data obtained for the MCPA/CDs complexes disclosed noticeable proton shift displacements for OCH2 group and H6 aromatic proton of MCPA provided clear evidence of inclusion complexation process, suggesting that the phenyl moiety of the herbicide was included in the hydrophobic cavity of CDs. Free energy molecular mechanics calculations confirm all these findings.The gathered results can be regarded as an essential step to the development of controlled release agricultural formulations containing herbicide MCPA. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.067